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Benzenepropanol
CAS: 122-97-4 | C9H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-97-4
Molecular Formula:
C9H12O
Molecular Mass:
136.19 g/mol
Names and Synonyms:
Benzenepropanol
Benzenepropanol
1-Propanol, 3-phenyl-
Hydrocinnamic alcohol
Hydrocinnamyl alcohol
3-Phenyl-n-propanol
3-Phenyl-1-propanol
3-Phenylpropanol
3-Phenylpropyl alcohol
γ-Phenylpropanol
γ-Phenylpropyl alcohol
(3-Hydroxypropyl)benzene
3-Benzenepropanol
1-Hydroxy-3-phenylpropane
NSC 16942
3-Hydroxy-1-phenylpropane
Dihydrocinnamyl alcohol
Dihydrocinnamic alcohol
Identifiers:
SMILES:
OCCCc1ccccc1
InChI:
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
Key Properties
Boiling Point
235 °C
CAS Common Chemistry
Melting Point
<-18 °C
CAS Common Chemistry
Density
1.01 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.19 g/mol | CAS Common Chemistry |
| 136.194 g/mol | RDKit | |
| 136.088815004 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.006 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 235 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VAJVDSVGBWFCLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-18 °C | CAS Common Chemistry |
| Name | Benzenepropanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.6115 | RDKit |
| Molar Refractivity | 41.848800000000026 | RDKit |
